3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole

C22H25N3O5S — CID 53130632

IUPAC3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)cc1OC
InChIInChI=1S/C22H25N3O5S/c1-15-4-6-17(7-5-15)22-23-21(24-30-22)16-10-12-25(13-11-16)31(26,27)18-8-9-19(28-2)20(14-18)29-3/h4-9,14,16H,10-13H2,1-3H3
InChIKeyODLMXBONPNNPMA-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.63
Rot. Bonds6

About 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole

3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53130632) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID53130632
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)cc1OC
InChIInChI=1S/C22H25N3O5S/c1-15-4-6-17(7-5-15)22-23-21(24-30-22)16-10-12-25(13-11-16)31(26,27)18-8-9-19(28-2)20(14-18)29-3/h4-9,14,16H,10-13H2,1-3H3
InChIKeyODLMXBONPNNPMA-UHFFFAOYSA-N
XLogP3.63
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 46392932
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130631
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130859
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130823
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130827
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 53130632) is 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ODLMXBONPNNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15-4-6-17(7-5-15)22-23-21(24-30-22)16-10-12-25(13-11-16)31(26,27)18-8-9-19(28-2)20(14-18)29-3/h4-9,14,16H,10-13H2,1-3H3.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 443.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).